2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole

C22H21NO2 — CID 11198338

IUPAC2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole
SMILESC(#Cc1c(COC2CCCCO2)[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C22H21NO2/c1-2-8-17(9-3-1)13-14-19-18-10-4-5-11-20(18)23-21(19)16-25-22-12-6-7-15-24-22/h1-5,8-11,22-23H,6-7,12,15-16H2
InChIKeyUTITXTZZKGYTSS-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.61
Rot. Bonds3

About 2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole

2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole (PubChem CID 11198338) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole.

Molecular Properties

Compound Name2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole
PubChem CID11198338
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole
SMILESC(#Cc1c(COC2CCCCO2)[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C22H21NO2/c1-2-8-17(9-3-1)13-14-19-18-10-4-5-11-20(18)23-21(19)16-25-22-12-6-7-15-24-22/h1-5,8-11,22-23H,6-7,12,15-16H2
InChIKeyUTITXTZZKGYTSS-UHFFFAOYSA-N
XLogP4.61
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
2-(naphthalen-1-ylmethoxy)oxane
CID 15471078
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
2-(2-phenoxyethoxy)oxane
CID 11736193
2-[(2-methylsulfanylphenyl)methoxy]oxane
CID 156806048
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
3-benzyl-4-(oxan-2-yloxymethyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 154712277
2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140
[4-(oxan-2-yloxymethyl)phenyl]-diphenylphosphane
CID 71336769
2-(3-naphthalen-1-ylprop-2-ynoxy)oxane
CID 146003722
2-[[2-[3-[3-[2-(oxan-2-yloxymethyl)phenyl]prop-2-ynoxy]prop-1-ynyl]phenyl]methoxy]oxane
CID 71520522
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole?
The IUPAC name of 2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole (CID 11198338) is 2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole.
What is the SMILES notation for 2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole?
The canonical SMILES for 2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole is C(#Cc1c(COC2CCCCO2)[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of 2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole?
The InChIKey is UTITXTZZKGYTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-2-8-17(9-3-1)13-14-19-18-10-4-5-11-20(18)23-21(19)16-25-22-12-6-7-15-24-22/h1-5,8-11,22-23H,6-7,12,15-16H2.
What are the key properties of 2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole?
2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole has a molecular weight of 331.42 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxymethyl)-3-(2-phenylethynyl)-1H-indole is sourced from PubChem (CID 11198338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).